N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine

C16H22F3NS — CID 65140573

IUPACN-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1CCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NS/c1-2-9-20-14(10-21-11-5-3-4-6-11)12-7-8-13(17)16(19)15(12)18/h7-8,11,14,20H,2-6,9-10H2,1H3
InChIKeyMQNMELZUBMVESR-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.82
Rot. Bonds7

About N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine

N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine (PubChem CID 65140573) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
PubChem CID65140573
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC NameN-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1CCCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H22F3NS/c1-2-9-20-14(10-21-11-5-3-4-6-11)12-7-8-13(17)16(19)15(12)18/h7-8,11,14,20H,2-6,9-10H2,1H3
InChIKeyMQNMELZUBMVESR-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-cyclohexylsulfanyl-1-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 65144595
N-[2-cyclopentyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
CID 115847145
N-[2-cyclohexylsulfanyl-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 65144498
N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107128784
N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
2-cyclohexylsulfanyl-1-(2,4-difluorophenyl)-N-ethylethanamine
CID 65144292
2-cyclohexylsulfanyl-1-(2,5-difluorophenyl)-N-ethylethanamine
CID 65144633
3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115855107
N-[1-(cycloocten-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
CID 106653177
N-[2-cyclopentylsulfanyl-1-(4-propylphenyl)ethyl]propan-1-amine
CID 64628015
4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 55186996
4,4-dimethyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115849735

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine (CID 65140573) is N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine is CCCNC(CSC1CCCC1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine?
The InChIKey is MQNMELZUBMVESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-2-9-20-14(10-21-11-5-3-4-6-11)12-7-8-13(17)16(19)15(12)18/h7-8,11,14,20H,2-6,9-10H2,1H3.
What are the key properties of N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine?
N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine has a molecular weight of 317.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65140573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).