(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol

C11H15ClFNO — CID 97053093

IUPAC(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-11(13)10(12)6-9/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyWRCFKECSOKMHQL-QMMMGPOBSA-N
MW231.70 g/mol
LogP2.34
Rot. Bonds5

About (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol

(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol (PubChem CID 97053093) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
PubChem CID97053093
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-11(13)10(12)6-9/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyWRCFKECSOKMHQL-QMMMGPOBSA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
2-fluoro-4-[(3-hydroxybutylamino)methyl]phenol
CID 107685808
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 113338450
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The IUPAC name of (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol (CID 97053093) is (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The canonical SMILES for (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol is C[C@H](O)CCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The InChIKey is WRCFKECSOKMHQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-11(13)10(12)6-9/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol?
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol has a molecular weight of 231.70 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 97053093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).