(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride

C11H13Cl2F2N — CID 171209353

IUPAC(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C11H12ClF2N.ClH/c12-11-8(14)4-3-7(13)10(11)9(15)5-6-1-2-6;/h3-4,6,9H,1-2,5,15H2;1H/t9-;/m1./s1
InChIKeyYZGJIRUONHKDOS-SBSPUUFOSA-N
MW268.13 g/mol
LogP3.84
Rot. Bonds3

About (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride

(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride (PubChem CID 171209353) has the molecular formula C11H13Cl2F2N and a molecular weight of 268.13 g/mol. Its IUPAC name is (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
PubChem CID171209353
Molecular FormulaC11H13Cl2F2N
Molecular Weight268.13 g/mol
Exact Mass267.04
IUPAC Name(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C11H12ClF2N.ClH/c12-11-8(14)4-3-7(13)10(11)9(15)5-6-1-2-6;/h3-4,6,9H,1-2,5,15H2;1H/t9-;/m1./s1
InChIKeyYZGJIRUONHKDOS-SBSPUUFOSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171259217
2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol
CID 131417981
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
CID 124707711
(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
CID 171235369
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
(1S)-1-(2-bromo-6-fluorophenyl)-2-cyclopropylethanamine
CID 131145671
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
2-cyclopropyl-1-(2,6-dichlorophenyl)ethanamine
CID 112693518
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-cyclopropylethanamine
CID 131293734
(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242784
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The IUPAC name of (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride (CID 171209353) is (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride is Cl.N[C@H](CC1CC1)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The InChIKey is YZGJIRUONHKDOS-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12ClF2N.ClH/c12-11-8(14)4-3-7(13)10(11)9(15)5-6-1-2-6;/h3-4,6,9H,1-2,5,15H2;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride?
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride has a molecular weight of 268.13 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride is sourced from PubChem (CID 171209353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).