(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride

C11H15Cl3FN — CID 171235268

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C11H14Cl2FN.ClH/c1-6(2)5-9(15)10-7(12)3-4-8(13)11(10)14;/h3-4,6,9H,5,15H2,1-2H3;1H/t9-;/m0./s1
InChIKeyDGCMUBFRETYTTM-FVGYRXGTSA-N
MW286.61 g/mol
LogP4.60
Rot. Bonds3

About (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171235268) has the molecular formula C11H15Cl3FN and a molecular weight of 286.61 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171235268
Molecular FormulaC11H15Cl3FN
Molecular Weight286.61 g/mol
Exact Mass285.03
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C11H14Cl2FN.ClH/c1-6(2)5-9(15)10-7(12)3-4-8(13)11(10)14;/h3-4,6,9H,5,15H2,1-2H3;1H/t9-;/m0./s1
InChIKeyDGCMUBFRETYTTM-FVGYRXGTSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.61
LogP ≤ 54.60
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

(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171208998
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(1R)-1-(2-chloro-5-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171204622
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride (CID 171235268) is (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is DGCMUBFRETYTTM-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14Cl2FN.ClH/c1-6(2)5-9(15)10-7(12)3-4-8(13)11(10)14;/h3-4,6,9H,5,15H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 286.61 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171235268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).