1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene

C16H13ClF3NO3 — CID 151737507

IUPAC1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene
SMILESO=[N+]([O-])c1cccc(OC(CCC(F)(F)F)c2ccccc2Cl)c1
InChIInChI=1S/C16H13ClF3NO3/c17-14-7-2-1-6-13(14)15(8-9-16(18,19)20)24-12-5-3-4-11(10-12)21(22)23/h1-7,10,15H,8-9H2
InChIKeyRLVKIWQGCGNNAX-UHFFFAOYSA-N
MW359.73 g/mol
LogP5.71
Rot. Bonds6

About 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene

1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene (PubChem CID 151737507) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene
PubChem CID151737507
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC Name1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene
SMILESO=[N+]([O-])c1cccc(OC(CCC(F)(F)F)c2ccccc2Cl)c1
InChIInChI=1S/C16H13ClF3NO3/c17-14-7-2-1-6-13(14)15(8-9-16(18,19)20)24-12-5-3-4-11(10-12)21(22)23/h1-7,10,15H,8-9H2
InChIKeyRLVKIWQGCGNNAX-UHFFFAOYSA-N
XLogP5.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.73
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
CID 90464830
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
1-(difluoromethylsulfanyloxy)-3-nitrobenzene
CID 122380580
[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816476
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
CID 174652419
CID 174652419
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
CID 170557883
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 62505763

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene?
The IUPAC name of 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene (CID 151737507) is 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene.
What is the SMILES notation for 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene?
The canonical SMILES for 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene is O=[N+]([O-])c1cccc(OC(CCC(F)(F)F)c2ccccc2Cl)c1.
What is the InChIKey of 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene?
The InChIKey is RLVKIWQGCGNNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/c17-14-7-2-1-6-13(14)15(8-9-16(18,19)20)24-12-5-3-4-11(10-12)21(22)23/h1-7,10,15H,8-9H2.
What are the key properties of 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene?
1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene has a molecular weight of 359.73 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene is sourced from PubChem (CID 151737507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).