N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine

C15H22ClF3N2S — CID 142230865

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine
SMILESCNSc1cc(C(F)(F)F)ccc1Cl.NCC1CCCCC1
InChIInChI=1S/C8H7ClF3NS.C7H15N/c1-13-14-7-4-5(8(10,11)12)2-3-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,13H,1H3;7H,1-6,8H2
InChIKeyPZGVBDZSZYKSKN-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.11
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine

N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine (PubChem CID 142230865) has the molecular formula C15H22ClF3N2S and a molecular weight of 354.87 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine
PubChem CID142230865
Molecular FormulaC15H22ClF3N2S
Molecular Weight354.87 g/mol
Exact Mass354.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine
SMILESCNSc1cc(C(F)(F)F)ccc1Cl.NCC1CCCCC1
InChIInChI=1S/C8H7ClF3NS.C7H15N/c1-13-14-7-4-5(8(10,11)12)2-3-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,13H,1H3;7H,1-6,8H2
InChIKeyPZGVBDZSZYKSKN-UHFFFAOYSA-N
XLogP5.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
[4-[[cyclohexylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]methanamine
CID 142934403
3-cyclopentyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-amine
CID 102757776
(1S,2R)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol
CID 171160024
(1R,2S)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171161458
2-chloro-N-(2,6-dimethylcyclohexyl)-5-(trifluoromethyl)aniline
CID 43102875
2-chloro-N-(1-cyclohexylethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3311116
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463994
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
CID 174374228

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine (CID 142230865) is N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine is CNSc1cc(C(F)(F)F)ccc1Cl.NCC1CCCCC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine?
The InChIKey is PZGVBDZSZYKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NS.C7H15N/c1-13-14-7-4-5(8(10,11)12)2-3-6(7)9;8-6-7-4-2-1-3-5-7/h2-4,13H,1H3;7H,1-6,8H2.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine?
N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine has a molecular weight of 354.87 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]sulfanylmethanamine;cyclohexylmethanamine is sourced from PubChem (CID 142230865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).