1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide

C42H44Br4F11NO3 — CID 160858601

IUPAC1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide
SMILESBrCCCCBr.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(CCCCCBr)cc1.NC(=O)c1c(F)ccc(OCCCCCc2ccc(OC(F)(F)F)cc2)c1F
InChIInChI=1S/C19H18F5NO3.C12H14BrF3.C7H4BrF3.C4H8Br2/c20-14-9-10-15(17(21)16(14)18(25)26)27-11-3-1-2-4-12-5-7-13(8-6-12)28-19(22,23)24;13-9-3-1-2-4-10-5-7-11(8-6-10)12(14,15)16;8-6-3-1-5(2-4-6)7(9,10)11;5-3-1-2-4-6/h5-10H,1-4,11H2,(H2,25,26);5-8H,1-4,9H2;1-4H;1-4H2
InChIKeySKENGOUGYWWKNM-UHFFFAOYSA-N
MW1139.41 g/mol
LogP15.59
Rot. Bonds17

About 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide

1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide (PubChem CID 160858601) has the molecular formula C42H44Br4F11NO3 and a molecular weight of 1139.41 g/mol. Its IUPAC name is 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide.

Molecular Properties

Compound Name1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide
PubChem CID160858601
Molecular FormulaC42H44Br4F11NO3
Molecular Weight1139.41 g/mol
Exact Mass1134.99
IUPAC Name1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide
SMILESBrCCCCBr.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(CCCCCBr)cc1.NC(=O)c1c(F)ccc(OCCCCCc2ccc(OC(F)(F)F)cc2)c1F
InChIInChI=1S/C19H18F5NO3.C12H14BrF3.C7H4BrF3.C4H8Br2/c20-14-9-10-15(17(21)16(14)18(25)26)27-11-3-1-2-4-12-5-7-13(8-6-12)28-19(22,23)24;13-9-3-1-2-4-10-5-7-11(8-6-10)12(14,15)16;8-6-3-1-5(2-4-6)7(9,10)11;5-3-1-2-4-6/h5-10H,1-4,11H2,(H2,25,26);5-8H,1-4,9H2;1-4H;1-4H2
InChIKeySKENGOUGYWWKNM-UHFFFAOYSA-N
XLogP15.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.41
LogP ≤ 515.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157206
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
3-(5-chloropentoxy)-2,6-difluorobenzamide
CID 66546028
3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide
CID 89157279
3-[2-[5-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157195
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
1-[2,6-difluoro-3-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]ethanone
CID 123926535

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide?
The IUPAC name of 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide (CID 160858601) is 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide.
What is the SMILES notation for 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide?
The canonical SMILES for 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide is BrCCCCBr.FC(F)(F)c1ccc(Br)cc1.FC(F)(F)c1ccc(CCCCCBr)cc1.NC(=O)c1c(F)ccc(OCCCCCc2ccc(OC(F)(F)F)cc2)c1F.
What is the InChIKey of 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide?
The InChIKey is SKENGOUGYWWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO3.C12H14BrF3.C7H4BrF3.C4H8Br2/c20-14-9-10-15(17(21)16(14)18(25)26)27-11-3-1-2-4-12-5-7-13(8-6-12)28-19(22,23)24;13-9-3-1-2-4-10-5-7-11(8-6-10)12(14,15)16;8-6-3-1-5(2-4-6)7(9,10)11;5-3-1-2-4-6/h5-10H,1-4,11H2,(H2,25,26);5-8H,1-4,9H2;1-4H;1-4H2.
What are the key properties of 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide?
1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide has a molecular weight of 1139.41 g/mol, XLogP of 15.59, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide is sourced from PubChem (CID 160858601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).