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

C12H17ClFNO — CID 81145636

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(2)12(7-16)15-6-9-3-4-11(14)10(13)5-9/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyMCHOGGLRLZSEJT-GFCCVEGCSA-N
MW245.72 g/mol
LogP2.59
Rot. Bonds5

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

(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 81145636) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID81145636
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(2)12(7-16)15-6-9-3-4-11(14)10(13)5-9/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyMCHOGGLRLZSEJT-GFCCVEGCSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol (CID 81145636) is (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is MCHOGGLRLZSEJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(2)12(7-16)15-6-9-3-4-11(14)10(13)5-9/h3-5,8,12,15-16H,6-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 81145636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).