N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C18H28FNS — CID 63807774

IUPACN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(SC2CCCC(C)C2)c(F)c1
InChIInChI=1S/C18H28FNS/c1-13(2)11-20-12-15-7-8-18(17(19)10-15)21-16-6-4-5-14(3)9-16/h7-8,10,13-14,16,20H,4-6,9,11-12H2,1-3H3
InChIKeyWNIGURNXMRFUAQ-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.24
Rot. Bonds6

About N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63807774) has the molecular formula C18H28FNS and a molecular weight of 309.49 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63807774
Molecular FormulaC18H28FNS
Molecular Weight309.49 g/mol
Exact Mass309.19
IUPAC NameN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(SC2CCCC(C)C2)c(F)c1
InChIInChI=1S/C18H28FNS/c1-13(2)11-20-12-15-7-8-18(17(19)10-15)21-16-6-4-5-14(3)9-16/h7-8,10,13-14,16,20H,4-6,9,11-12H2,1-3H3
InChIKeyWNIGURNXMRFUAQ-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
CID 63808662
N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
CID 63808831
N-[(2-cyclopentylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63813322
1-[5-fluoro-2-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
CID 63532460
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 107455700
N-(cyclobutylmethyl)-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63071120
N-[[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63058827
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63809916
3-(2,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
CID 64717998
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 63807774) is N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(SC2CCCC(C)C2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WNIGURNXMRFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNS/c1-13(2)11-20-12-15-7-8-18(17(19)10-15)21-16-6-4-5-14(3)9-16/h7-8,10,13-14,16,20H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63807774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).