N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine

C17H25F2NS — CID 63808831

IUPACN-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC1CCCC(Sc2c(F)cc(CNC(C)C)cc2F)C1
InChIInChI=1S/C17H25F2NS/c1-11(2)20-10-13-8-15(18)17(16(19)9-13)21-14-6-4-5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3
InChIKeyQZVIEWILVZYRKJ-UHFFFAOYSA-N
MW313.46 g/mol
LogP5.13
Rot. Bonds5

About N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine

N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 63808831) has the molecular formula C17H25F2NS and a molecular weight of 313.46 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID63808831
Molecular FormulaC17H25F2NS
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC1CCCC(Sc2c(F)cc(CNC(C)C)cc2F)C1
InChIInChI=1S/C17H25F2NS/c1-11(2)20-10-13-8-15(18)17(16(19)9-13)21-14-6-4-5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3
InChIKeyQZVIEWILVZYRKJ-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-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

3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
CID 62720446
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63807774
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
CID 63808662
N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
CID 63807110
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
1-[3-fluoro-2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 114059535
N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63551153
1-[5-fluoro-2-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
CID 63532460
N-(cyclobutylmethyl)-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399963
3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline
CID 63736565
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
N-cyclopropyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63051956

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine (CID 63808831) is N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine is CC1CCCC(Sc2c(F)cc(CNC(C)C)cc2F)C1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is QZVIEWILVZYRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NS/c1-11(2)20-10-13-8-15(18)17(16(19)9-13)21-14-6-4-5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine?
N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63808831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).