N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine

C12H17ClFN — CID 115762196

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-4-12(2,3)15-8-9-7-10(13)5-6-11(9)14/h5-7,15H,4,8H2,1-3H3
InChIKeyWOEIGAFXEVMUPO-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.76
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine

N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine (PubChem CID 115762196) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
PubChem CID115762196
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-4-12(2,3)15-8-9-7-10(13)5-6-11(9)14/h5-7,15H,4,8H2,1-3H3
InChIKeyWOEIGAFXEVMUPO-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
2-N-[(5-chloro-2-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132726
N-[(4-chloro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 104854099
N-[(5-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 103845100
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210867
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134701
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 114841579
N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trideuteriomethanamine
CID 177195909

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine (CID 115762196) is N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine is CCC(C)(C)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The InChIKey is WOEIGAFXEVMUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-4-12(2,3)15-8-9-7-10(13)5-6-11(9)14/h5-7,15H,4,8H2,1-3H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine has a molecular weight of 229.73 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine is sourced from PubChem (CID 115762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).