(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile

C9H7ClF2N2 — CID 130634209

IUPAC(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C9H7ClF2N2/c10-9-6(11)3-5(4-7(9)12)8(14)1-2-13/h3-4,8H,1,14H2/t8-/m1/s1
InChIKeyHRDFZYQFDCXAMJ-MRVPVSSYSA-N
MW216.62 g/mol
LogP2.53
Rot. Bonds2

About (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile

(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile (PubChem CID 130634209) has the molecular formula C9H7ClF2N2 and a molecular weight of 216.62 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
PubChem CID130634209
Molecular FormulaC9H7ClF2N2
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C9H7ClF2N2/c10-9-6(11)3-5(4-7(9)12)8(14)1-2-13/h3-4,8H,1,14H2/t8-/m1/s1
InChIKeyHRDFZYQFDCXAMJ-MRVPVSSYSA-N
XLogP2.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
CID 130061288
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
CID 131062688
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 77131117

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile (CID 130634209) is (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile is N#CC[C@@H](N)c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile?
The InChIKey is HRDFZYQFDCXAMJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7ClF2N2/c10-9-6(11)3-5(4-7(9)12)8(14)1-2-13/h3-4,8H,1,14H2/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile?
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile has a molecular weight of 216.62 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile is sourced from PubChem (CID 130634209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).