N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine

C15H21F2NS — CID 80626413

IUPACN-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1F)C1CCCCS1
InChIInChI=1S/C15H21F2NS/c1-2-9-18-15(13-8-3-4-10-19-13)11-6-5-7-12(16)14(11)17/h5-7,13,15,18H,2-4,8-10H2,1H3
InChIKeyZAAWVRABJGFFMA-UHFFFAOYSA-N
MW285.40 g/mol
LogP4.29
Rot. Bonds5

About N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine

N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 80626413) has the molecular formula C15H21F2NS and a molecular weight of 285.40 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID80626413
Molecular FormulaC15H21F2NS
Molecular Weight285.40 g/mol
Exact Mass285.14
IUPAC NameN-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1F)C1CCCCS1
InChIInChI=1S/C15H21F2NS/c1-2-9-18-15(13-8-3-4-10-19-13)11-6-5-7-12(16)14(11)17/h5-7,13,15,18H,2-4,8-10H2,1H3
InChIKeyZAAWVRABJGFFMA-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749
N-[(2,3-difluorophenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107188961
N-[(4-methyl-3-pyridinyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627180
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989068
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine (CID 80626413) is N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1F)C1CCCCS1.
What is the InChIKey of N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is ZAAWVRABJGFFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NS/c1-2-9-18-15(13-8-3-4-10-19-13)11-6-5-7-12(16)14(11)17/h5-7,13,15,18H,2-4,8-10H2,1H3.
What are the key properties of N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 285.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80626413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).