1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol

C9H12ClFN2O — CID 116942560

IUPAC1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
SMILESNCC(O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H12ClFN2O/c10-6-3-5(1-2-7(6)11)9(13)8(14)4-12/h1-3,8-9,14H,4,12-13H2
InChIKeyNHHAAEUKSBVZIE-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.80
Rot. Bonds3

About 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol

1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol (PubChem CID 116942560) has the molecular formula C9H12ClFN2O and a molecular weight of 218.66 g/mol. Its IUPAC name is 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
PubChem CID116942560
Molecular FormulaC9H12ClFN2O
Molecular Weight218.66 g/mol
Exact Mass218.06
IUPAC Name1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
SMILESNCC(O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H12ClFN2O/c10-6-3-5(1-2-7(6)11)9(13)8(14)4-12/h1-3,8-9,14H,4,12-13H2
InChIKeyNHHAAEUKSBVZIE-UHFFFAOYSA-N
XLogP0.80
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
2-amino-1-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 123991915
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
3-amino-1-(3-chloro-4-fluorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 82876687
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol?
The IUPAC name of 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol (CID 116942560) is 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol.
What is the SMILES notation for 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol?
The canonical SMILES for 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol is NCC(O)C(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol?
The InChIKey is NHHAAEUKSBVZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O/c10-6-3-5(1-2-7(6)11)9(13)8(14)4-12/h1-3,8-9,14H,4,12-13H2.
What are the key properties of 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol?
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol has a molecular weight of 218.66 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 116942560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).