N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine

C18H22FNS — CID 115676736

IUPACN-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H22FNS/c1-14(21-2)12-13-20-18(15-6-4-3-5-7-15)16-8-10-17(19)11-9-16/h3-11,14,18,20H,12-13H2,1-2H3
InChIKeyVQIUJCJHKUKKJU-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.65
Rot. Bonds7

About N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine

N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115676736) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine
PubChem CID115676736
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H22FNS/c1-14(21-2)12-13-20-18(15-6-4-3-5-7-15)16-8-10-17(19)11-9-16/h3-11,14,18,20H,12-13H2,1-2H3
InChIKeyVQIUJCJHKUKKJU-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 115971802
3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
CID 113493950
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
2,2,2-trifluoro-N-[(4-fluorophenyl)-phenylmethyl]ethanamine
CID 43185219
N-[(4-fluorophenyl)-phenylmethyl]-2,2-dimethoxyethanamine
CID 60816952
N-[(4-fluorophenyl)-phenylmethyl]-2-methylprop-2-en-1-amine
CID 115588694
N-[(4-fluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 79214264
N,N'-dibenzhydrylethane-1,2-diamine dichloride
CID 51371244
3-[[(4-fluorophenyl)-phenylmethyl]amino]butan-1-ol
CID 79691997
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
2-(benzhydrylamino)-N-[1-(4-fluorophenyl)ethyl]acetamide;oxalic acid
CID 42913580
3-[[(4-fluorophenyl)-phenylmethyl]amino]-2-hydroxypropanamide
CID 106171119

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine (CID 115676736) is N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNC(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is VQIUJCJHKUKKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-14(21-2)12-13-20-18(15-6-4-3-5-7-15)16-8-10-17(19)11-9-16/h3-11,14,18,20H,12-13H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine?
N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 303.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).