[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine

C12H18FNS — CID 107752002

IUPAC[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
SMILESCC(C)C(C)Sc1ccc(F)cc1CN
InChIInChI=1S/C12H18FNS/c1-8(2)9(3)15-12-5-4-11(13)6-10(12)7-14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyQYXFCVPJPNFPKS-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.42
Rot. Bonds4

About [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine

[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine (PubChem CID 107752002) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
PubChem CID107752002
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
SMILESCC(C)C(C)Sc1ccc(F)cc1CN
InChIInChI=1S/C12H18FNS/c1-8(2)9(3)15-12-5-4-11(13)6-10(12)7-14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyQYXFCVPJPNFPKS-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-2-propan-2-ylsulfanylphenyl)methanamine
CID 63673498
(1S)-1-[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethanol
CID 107762049
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757927
[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 63674003
[2-(3-chlorophenyl)sulfanyl-5-fluorophenyl]methanamine
CID 63674010
3-[2-[(tert-butylamino)methyl]-4-fluorophenyl]sulfanylbutan-2-ol
CID 107772146
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035470
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile
CID 174514040

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine (CID 107752002) is [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine is CC(C)C(C)Sc1ccc(F)cc1CN.
What is the InChIKey of [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine?
The InChIKey is QYXFCVPJPNFPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-8(2)9(3)15-12-5-4-11(13)6-10(12)7-14/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine?
[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine has a molecular weight of 227.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 107752002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).