(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine

C12H16Cl2FN — CID 171235289

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C12H16Cl2FN/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15/h4-5,7,10H,3,6,16H2,1-2H3/t10-/m0/s1
InChIKeyIJXUFRSALOWQSD-JTQLQIEISA-N
MW264.17 g/mol
LogP4.57
Rot. Bonds4

About (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine

(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine (PubChem CID 171235289) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
PubChem CID171235289
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C12H16Cl2FN/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15/h4-5,7,10H,3,6,16H2,1-2H3/t10-/m0/s1
InChIKeyIJXUFRSALOWQSD-JTQLQIEISA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 54.57
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-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
CID 171232410
1-(2,6-dichlorophenyl)-4-methylpentan-1-amine
CID 112704553
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171228917
(1R)-1-(2-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171204639
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171208998

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine (CID 171235289) is (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine is CC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine?
The InChIKey is IJXUFRSALOWQSD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15/h4-5,7,10H,3,6,16H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine?
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine has a molecular weight of 264.17 g/mol, XLogP of 4.57, 4 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)-4-methylpentan-1-amine is sourced from PubChem (CID 171235289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).