5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate

C13H15ClF3NO2 — CID 103970739

IUPAC5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)OCCCCCCl
InChIInChI=1S/C13H15ClF3NO2/c14-8-4-1-5-9-20-12(19)18-11-7-3-2-6-10(11)13(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)
InChIKeyIWRRSVUOZXMPNZ-UHFFFAOYSA-N
MW309.71 g/mol
LogP4.66
Rot. Bonds6

About 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate

5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate (PubChem CID 103970739) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
PubChem CID103970739
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)OCCCCCCl
InChIInChI=1S/C13H15ClF3NO2/c14-8-4-1-5-9-20-12(19)18-11-7-3-2-6-10(11)13(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)
InChIKeyIWRRSVUOZXMPNZ-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate
CID 103970608
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000977
N-(5-chloropentyl)-2-(trifluoromethyl)aniline
CID 107320506
N-(6-chlorohexyl)-2-(trifluoromethyl)aniline
CID 107846141
[(Z)-1,2-dichloroethylideneamino] N-[2-(trifluoromethyl)phenyl]carbamate
CID 98107995
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
[(E)-1-chloroethylideneamino] N-[2-(trifluoromethyl)phenyl]carbamate
CID 5466027
cyclohexyl N-[2-(trifluoromethyl)phenyl]carbamate
CID 127539075
3-phenoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19168027
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791

Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate (CID 103970739) is 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccccc1C(F)(F)F)OCCCCCCl.
What is the InChIKey of 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IWRRSVUOZXMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c14-8-4-1-5-9-20-12(19)18-11-7-3-2-6-10(11)13(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H,18,19).
What are the key properties of 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate?
5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 309.71 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 103970739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).