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

C11H15ClFNO — CID 64913736

IUPAC4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3
InChIKeyZCBCXHIXTAYQMF-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.34
Rot. Bonds5

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

4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol (PubChem CID 64913736) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
PubChem CID64913736
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3
InChIKeyZCBCXHIXTAYQMF-UHFFFAOYSA-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

4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
(2R)-1-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996946
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol (CID 64913736) is 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol is CC(O)CCNCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol?
The InChIKey is ZCBCXHIXTAYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol?
4-[(2-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 4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 64913736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).