(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine

C9H12F2N2 — CID 130986814

IUPAC(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C9H12F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4-5,12-13H2/t8-/m0/s1
InChIKeyCYLKTTASHYJZBN-QMMMGPOBSA-N
MW186.21 g/mol
LogP1.31
Rot. Bonds3

About (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine

(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine (PubChem CID 130986814) has the molecular formula C9H12F2N2 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
PubChem CID130986814
Molecular FormulaC9H12F2N2
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C9H12F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4-5,12-13H2/t8-/m0/s1
InChIKeyCYLKTTASHYJZBN-QMMMGPOBSA-N
XLogP1.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(1R)-1-(2,3-difluorophenyl)-2-fluoroethanamine
CID 130740137
(3S)-3-amino-3-(2,3-difluorophenyl)propan-1-ol;hydrochloride
CID 171223730
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
4-amino-4-(2,3-difluorophenyl)butan-1-ol
CID 170171841
(2S)-2-amino-2-(2,3-difluorophenyl)ethanol;hydrochloride
CID 171204156
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine?
The IUPAC name of (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine (CID 130986814) is (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine is NCC[C@H](N)c1cccc(F)c1F.
What is the InChIKey of (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine?
The InChIKey is CYLKTTASHYJZBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4-5,12-13H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine?
(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine has a molecular weight of 186.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-difluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 130986814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).