3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol

C12H17ClFNO2 — CID 103793171

IUPAC3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2/c1-17-8-11(4-5-16)15-7-9-2-3-10(14)6-12(9)13/h2-3,6,11,15-16H,4-5,7-8H2,1H3
InChIKeyJVWLTBKBZIDCHJ-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.97
Rot. Bonds7

About 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol

3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol (PubChem CID 103793171) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
PubChem CID103793171
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2/c1-17-8-11(4-5-16)15-7-9-2-3-10(14)6-12(9)13/h2-3,6,11,15-16H,4-5,7-8H2,1H3
InChIKeyJVWLTBKBZIDCHJ-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161712
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
CID 106180822
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol
CID 113357879
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570
1-(2-chloro-4-fluorophenyl)-4-methoxy-N-methylbutan-2-amine
CID 62604095
methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
CID 167981878
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103773727
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol (CID 103793171) is 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol is COCC(CCO)NCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The InChIKey is JVWLTBKBZIDCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c1-17-8-11(4-5-16)15-7-9-2-3-10(14)6-12(9)13/h2-3,6,11,15-16H,4-5,7-8H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol has a molecular weight of 261.72 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 103793171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).