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

C14H21ClFNO — CID 113338450

IUPAC1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-14(2,3)7-11(18)9-17-8-10-4-5-13(16)12(15)6-10/h4-6,11,17-18H,7-9H2,1-3H3
InChIKeySMTZQBNGBXJCNK-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.37
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol (PubChem CID 113338450) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
PubChem CID113338450
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-14(2,3)7-11(18)9-17-8-10-4-5-13(16)12(15)6-10/h4-6,11,17-18H,7-9H2,1-3H3
InChIKeySMTZQBNGBXJCNK-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
1-[(2,5-difluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 103675866
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 62538937
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(3,4-difluorophenyl)ethanol
CID 62538794
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-[(3-chloro-4-fluorophenyl)methylamino]-3-cyclohexyloxypropan-2-ol
CID 62538630
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol (CID 113338450) is 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The InChIKey is SMTZQBNGBXJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-14(2,3)7-11(18)9-17-8-10-4-5-13(16)12(15)6-10/h4-6,11,17-18H,7-9H2,1-3H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol?
1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol has a molecular weight of 273.78 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 113338450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).