(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine

C12H16ClF2N — CID 90212930

IUPAC(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine
SMILESCc1cc(CCC[C@H](C)N)c(F)c(Cl)c1F
InChIInChI=1S/C12H16ClF2N/c1-7-6-9(5-3-4-8(2)16)12(15)10(13)11(7)14/h6,8H,3-5,16H2,1-2H3/t8-/m0/s1
InChIKeyBAEHVPPWTXMCBT-QMMMGPOBSA-N
MW247.72 g/mol
LogP3.60
Rot. Bonds4

About (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine

(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine (PubChem CID 90212930) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine.

Molecular Properties

Compound Name(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine
PubChem CID90212930
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine
SMILESCc1cc(CCC[C@H](C)N)c(F)c(Cl)c1F
InChIInChI=1S/C12H16ClF2N/c1-7-6-9(5-3-4-8(2)16)12(15)10(13)11(7)14/h6,8H,3-5,16H2,1-2H3/t8-/m0/s1
InChIKeyBAEHVPPWTXMCBT-QMMMGPOBSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine?
The IUPAC name of (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine (CID 90212930) is (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine.
What is the SMILES notation for (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine?
The canonical SMILES for (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine is Cc1cc(CCC[C@H](C)N)c(F)c(Cl)c1F.
What is the InChIKey of (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine?
The InChIKey is BAEHVPPWTXMCBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-7-6-9(5-3-4-8(2)16)12(15)10(13)11(7)14/h6,8H,3-5,16H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine?
(2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine has a molecular weight of 247.72 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-chloro-2,4-difluoro-5-methylphenyl)pentan-2-amine is sourced from PubChem (CID 90212930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).