(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride

C9H11Cl2F2N — CID 171250005

IUPAC(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N)C(F)F.Cl
InChIInChI=1S/C9H10ClF2N.ClH/c1-5-3-2-4-6(10)7(5)8(13)9(11)12;/h2-4,8-9H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyHEKBBPBUQGDKKO-QRPNPIFTSA-N
MW242.10 g/mol
LogP3.34
Rot. Bonds2

About (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride

(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 171250005) has the molecular formula C9H11Cl2F2N and a molecular weight of 242.10 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
PubChem CID171250005
Molecular FormulaC9H11Cl2F2N
Molecular Weight242.10 g/mol
Exact Mass241.02
IUPAC Name(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N)C(F)F.Cl
InChIInChI=1S/C9H10ClF2N.ClH/c1-5-3-2-4-6(10)7(5)8(13)9(11)12;/h2-4,8-9H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyHEKBBPBUQGDKKO-QRPNPIFTSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2,6-dichlorophenyl)-2,2-difluoroethanamine
CID 130739555
1-amino-1-(2-chloro-6-methylphenyl)propan-2-ol
CID 55270715
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
(1S)-1-(2-chloro-6-methylphenyl)-3-fluoropropan-1-amine
CID 131449010
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
(1S)-1-(2-chloro-6-methylphenyl)propane-1,3-diamine
CID 130854028
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate;hydrochloride
CID 171210746
(S)-(2-chloro-6-methylphenyl)-cyclopropylmethanamine
CID 131023837
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride (CID 171250005) is (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride is Cc1cccc(Cl)c1[C@H](N)C(F)F.Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is HEKBBPBUQGDKKO-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10ClF2N.ClH/c1-5-3-2-4-6(10)7(5)8(13)9(11)12;/h2-4,8-9H,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 242.10 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 171250005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).