N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine

C13H19ClFN — CID 102616001

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFN/c1-13(2,3)6-7-16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyJOKWMODAMQPSBG-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.00
Rot. Bonds4

About N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine (PubChem CID 102616001) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
PubChem CID102616001
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFN/c1-13(2,3)6-7-16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyJOKWMODAMQPSBG-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 102615547
N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 102615967
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324
3-[(2-chloro-5-fluorophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106175909
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine (CID 102616001) is N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is JOKWMODAMQPSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-13(2,3)6-7-16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 102616001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).