1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine

C19H21ClFNS — CID 170579906

IUPAC1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine
SMILESCc1ccc(Cl)c(F)c1C(NSc1ccccc1)C1CCCC1
InChIInChI=1S/C19H21ClFNS/c1-13-11-12-16(20)18(21)17(13)19(14-7-5-6-8-14)22-23-15-9-3-2-4-10-15/h2-4,9-12,14,19,22H,5-8H2,1H3
InChIKeyZULXSFDUGCBQLI-UHFFFAOYSA-N
MW349.90 g/mol
LogP6.32
Rot. Bonds5

About 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine

1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine (PubChem CID 170579906) has the molecular formula C19H21ClFNS and a molecular weight of 349.90 g/mol. Its IUPAC name is 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine
PubChem CID170579906
Molecular FormulaC19H21ClFNS
Molecular Weight349.90 g/mol
Exact Mass349.11
IUPAC Name1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine
SMILESCc1ccc(Cl)c(F)c1C(NSc1ccccc1)C1CCCC1
InChIInChI=1S/C19H21ClFNS/c1-13-11-12-16(20)18(21)17(13)19(14-7-5-6-8-14)22-23-15-9-3-2-4-10-15/h2-4,9-12,14,19,22H,5-8H2,1H3
InChIKeyZULXSFDUGCBQLI-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.90
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-(6-chloro-2-fluoro-3-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171228747
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide
CID 170579084
N-[(3-chloro-2-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 64712638
(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
CID 171235278
(R)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
CID 171215645
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170578853
1-cyclopentyl-1-(2,6-dichlorophenyl)-N-methylmethanamine
CID 115778747
acetamide;N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170580687
N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 82936250
[(2-chlorophenyl)-cyclopentylmethyl]hydrazine
CID 91756387
[cyclooctyl-(2,3-difluoro-4-methylphenyl)methyl]hydrazine
CID 107516472
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-cyclopropylethanamine
CID 131293734

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine?
The IUPAC name of 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine (CID 170579906) is 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine.
What is the SMILES notation for 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine?
The canonical SMILES for 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine is Cc1ccc(Cl)c(F)c1C(NSc1ccccc1)C1CCCC1.
What is the InChIKey of 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine?
The InChIKey is ZULXSFDUGCBQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNS/c1-13-11-12-16(20)18(21)17(13)19(14-7-5-6-8-14)22-23-15-9-3-2-4-10-15/h2-4,9-12,14,19,22H,5-8H2,1H3.
What are the key properties of 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine?
1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine has a molecular weight of 349.90 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluoro-6-methylphenyl)-1-cyclopentyl-N-phenylsulfanylmethanamine is sourced from PubChem (CID 170579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).