(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine

C9H10Cl2FN — CID 131260292

IUPAC(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine
SMILESN[C@@H](CCF)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2FN/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3-4,13H2/t9-/m0/s1
InChIKeyXXNCTYZSSDJVPQ-VIFPVBQESA-N
MW222.09 g/mol
LogP3.35
Rot. Bonds3

About (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine

(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine (PubChem CID 131260292) has the molecular formula C9H10Cl2FN and a molecular weight of 222.09 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine
PubChem CID131260292
Molecular FormulaC9H10Cl2FN
Molecular Weight222.09 g/mol
Exact Mass221.02
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine
SMILESN[C@@H](CCF)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2FN/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3-4,13H2/t9-/m0/s1
InChIKeyXXNCTYZSSDJVPQ-VIFPVBQESA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171215251
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171207650
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971
1-(3,4-dichlorophenyl)-4-methylpent-4-en-1-amine
CID 114475615
1-(3,4-dichlorophenyl)-3-methylbutan-1-amine
CID 43344490
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
CID 116934237
(1R)-1-(2,5-dichlorophenyl)-3-fluoropropan-1-amine
CID 131460461

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine (CID 131260292) is (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine is N[C@@H](CCF)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine?
The InChIKey is XXNCTYZSSDJVPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10Cl2FN/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3-4,13H2/t9-/m0/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine?
(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine has a molecular weight of 222.09 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine is sourced from PubChem (CID 131260292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).