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

C12H17ClFNO — CID 81145012

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-12(2,8-16)15-7-9-4-5-11(14)10(13)6-9/h4-6,15-16H,3,7-8H2,1-2H3
InChIKeyYLZRKTMGIBBEDW-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.73
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 81145012) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID81145012
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-12(2,8-16)15-7-9-4-5-11(14)10(13)6-9/h4-6,15-16H,3,7-8H2,1-2H3
InChIKeyYLZRKTMGIBBEDW-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

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
2-[(2,5-dichlorophenyl)methylamino]-2-methylbutan-1-ol
CID 65317553
(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
CID 99828862
N-[(4-fluoro-3-methylphenyl)methyl]-3-methylpentan-3-amine
CID 115630753
2,6-difluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 79832225
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
2-[[4-(difluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
CID 115524024
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol (CID 81145012) is 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol is CCC(C)(CO)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is YLZRKTMGIBBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-12(2,8-16)15-7-9-4-5-11(14)10(13)6-9/h4-6,15-16H,3,7-8H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol?
2-[(3-chloro-4-fluorophenyl)methylamino]-2-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 2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 81145012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).