1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene

C17H19F5 — CID 170854926

IUPAC1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
SMILESCCCCCCC#CCC(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F5/c1-2-3-4-5-6-7-8-13-16(18,19)14-9-11-15(12-10-14)17(20,21)22/h9-12H,2-6,13H2,1H3
InChIKeyUCGXGHQMWNVHKA-UHFFFAOYSA-N
MW318.33 g/mol
LogP6.16
Rot. Bonds6

About 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene

1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene (PubChem CID 170854926) has the molecular formula C17H19F5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
PubChem CID170854926
Molecular FormulaC17H19F5
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
SMILESCCCCCCC#CCC(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F5/c1-2-3-4-5-6-7-8-13-16(18,19)14-9-11-15(12-10-14)17(20,21)22/h9-12H,2-6,13H2,1H3
InChIKeyUCGXGHQMWNVHKA-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
henicos-8-yne
CID 22224321
(NZ)-N-[1-[4-(trifluoromethyl)phenyl]hept-2-ynylidene]hydroxylamine
CID 118955033
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene (CID 170854926) is 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene is CCCCCCC#CCC(F)(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene?
The InChIKey is UCGXGHQMWNVHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5/c1-2-3-4-5-6-7-8-13-16(18,19)14-9-11-15(12-10-14)17(20,21)22/h9-12H,2-6,13H2,1H3.
What are the key properties of 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene?
1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene has a molecular weight of 318.33 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 170854926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).