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

C12H17ClFNO — CID 109482052

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(7-16)9(2)15-6-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyMJFQSJSFIFKRLP-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.59
Rot. Bonds5

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

3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 109482052) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID109482052
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-8(7-16)9(2)15-6-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyMJFQSJSFIFKRLP-UHFFFAOYSA-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]-3-methylpentan-2-amine
CID 62538419
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
CID 111448608
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol (CID 109482052) is 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is MJFQSJSFIFKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(7-16)9(2)15-6-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
3-[(3-chloro-4-fluorophenyl)methylamino]-2-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 3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 109482052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).