pentyl N-(3,4,5-trifluorophenyl)carbamate

C12H14F3NO2 — CID 91118977

IUPACpentyl N-(3,4,5-trifluorophenyl)carbamate
SMILESCCCCCOC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-3-4-5-18-12(17)16-8-6-9(13)11(15)10(14)7-8/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyVEHUZENKKFDUOU-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.84
Rot. Bonds5

About pentyl N-(3,4,5-trifluorophenyl)carbamate

pentyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 91118977) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is pentyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

Compound Namepentyl N-(3,4,5-trifluorophenyl)carbamate
PubChem CID91118977
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namepentyl N-(3,4,5-trifluorophenyl)carbamate
SMILESCCCCCOC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-3-4-5-18-12(17)16-8-6-9(13)11(15)10(14)7-8/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyVEHUZENKKFDUOU-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
butyl N-(3-amino-4-fluorophenyl)carbamate
CID 150760184
dodecyl N-phenylcarbamate
CID 521818
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
2-(2-aminoethoxy)-N-(3,4,5-trifluorophenyl)acetamide
CID 79478578
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336

Frequently Asked Questions

What is the IUPAC name of pentyl N-(3,4,5-trifluorophenyl)carbamate?
The IUPAC name of pentyl N-(3,4,5-trifluorophenyl)carbamate (CID 91118977) is pentyl N-(3,4,5-trifluorophenyl)carbamate.
What is the SMILES notation for pentyl N-(3,4,5-trifluorophenyl)carbamate?
The canonical SMILES for pentyl N-(3,4,5-trifluorophenyl)carbamate is CCCCCOC(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of pentyl N-(3,4,5-trifluorophenyl)carbamate?
The InChIKey is VEHUZENKKFDUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-3-4-5-18-12(17)16-8-6-9(13)11(15)10(14)7-8/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of pentyl N-(3,4,5-trifluorophenyl)carbamate?
pentyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 261.24 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 91118977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).