5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate

C15H19F4NO2 — CID 134251417

IUPAC5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)CCCCOC(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H19F4NO2/c1-10(2)5-3-4-8-22-14(21)20-13-7-6-11(16)9-12(13)15(17,18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyNBJIUGWKAMIUCD-UHFFFAOYSA-N
MW321.31 g/mol
LogP5.22
Rot. Bonds6

About 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate

5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 134251417) has the molecular formula C15H19F4NO2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate
PubChem CID134251417
Molecular FormulaC15H19F4NO2
Molecular Weight321.31 g/mol
Exact Mass321.14
IUPAC Name5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)CCCCOC(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H19F4NO2/c1-10(2)5-3-4-8-22-14(21)20-13-7-6-11(16)9-12(13)15(17,18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyNBJIUGWKAMIUCD-UHFFFAOYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
CID 103970739
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
CID 18801574
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443278
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
CID 79349865
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
CID 107240747

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate (CID 134251417) is 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate is CC(C)CCCCOC(=O)Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is NBJIUGWKAMIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO2/c1-10(2)5-3-4-8-22-14(21)20-13-7-6-11(16)9-12(13)15(17,18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate?
5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 321.31 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 134251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).