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

C12H17ClFNO — CID 111469040

IUPAC3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyKTFAGZLKISSKCB-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.73
Rot. Bonds5

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

3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 111469040) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID111469040
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyKTFAGZLKISSKCB-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691
3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
CID 111469072
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
3-methyl-3-(naphthalen-2-ylmethylamino)butan-1-ol
CID 111469119
2-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 63447083
3-methyl-3-[(4-propylphenyl)methylamino]butan-1-ol
CID 115134045
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
2-chloro-N-[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]acetamide
CID 23109639
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
CID 107987670

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol (CID 111469040) is 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is CC(C)(CCO)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is KTFAGZLKISSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,5-6-16)15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol?
3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).