2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline

C9H11ClF2N2 — CID 171313952

IUPAC2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)CC(F)F
InChIInChI=1S/C9H11ClF2N2/c10-5-1-2-7(13)6(3-5)8(14)4-9(11)12/h1-3,8-9H,4,13-14H2/t8-/m1/s1
InChIKeyMRVSPDFNFVUVTH-MRVPVSSYSA-N
MW220.65 g/mol
LogP2.58
Rot. Bonds3

About 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline

2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline (PubChem CID 171313952) has the molecular formula C9H11ClF2N2 and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
PubChem CID171313952
Molecular FormulaC9H11ClF2N2
Molecular Weight220.65 g/mol
Exact Mass220.06
IUPAC Name2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)CC(F)F
InChIInChI=1S/C9H11ClF2N2/c10-5-1-2-7(13)6(3-5)8(14)4-9(11)12/h1-3,8-9H,4,13-14H2/t8-/m1/s1
InChIKeyMRVSPDFNFVUVTH-MRVPVSSYSA-N
XLogP2.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131514885
(1R)-1-(2,4-dichlorophenyl)-3,3-difluoropropan-1-amine
CID 131456103
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978
(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313001
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
CID 171233845
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
2-[(1S)-1-aminopent-4-enyl]-4-chloroaniline
CID 171233858
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
CID 130997859
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline?
The IUPAC name of 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline (CID 171313952) is 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline.
What is the SMILES notation for 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline?
The canonical SMILES for 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline is Nc1ccc(Cl)cc1[C@H](N)CC(F)F.
What is the InChIKey of 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline?
The InChIKey is MRVSPDFNFVUVTH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11ClF2N2/c10-5-1-2-7(13)6(3-5)8(14)4-9(11)12/h1-3,8-9H,4,13-14H2/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline?
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline has a molecular weight of 220.65 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline is sourced from PubChem (CID 171313952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).