N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine

C14H19F2NS — CID 80627749

IUPACN-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1F)C1CCCS1
InChIInChI=1S/C14H19F2NS/c1-2-7-17-14(13-4-3-8-18-13)11-6-5-10(15)9-12(11)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyOLNIGPNWFPXRGH-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.90
Rot. Bonds5

About N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine

N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 80627749) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
PubChem CID80627749
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1F)C1CCCS1
InChIInChI=1S/C14H19F2NS/c1-2-7-17-14(13-4-3-8-18-13)11-6-5-10(15)9-12(11)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyOLNIGPNWFPXRGH-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
N-[(2,4-difluorophenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107177529
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine
CID 114730343
N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine (CID 80627749) is N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1F)C1CCCS1.
What is the InChIKey of N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is OLNIGPNWFPXRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-2-7-17-14(13-4-3-8-18-13)11-6-5-10(15)9-12(11)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine?
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80627749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).