3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine

C13H19ClFN — CID 112653213

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(N)(Cc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-4-13(16,9(2)3)8-10-6-5-7-11(15)12(10)14/h5-7,9H,4,8,16H2,1-3H3
InChIKeyDAPQZWJEOIHRSD-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.79
Rot. Bonds4

About 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine

3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine (PubChem CID 112653213) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
PubChem CID112653213
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(N)(Cc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-4-13(16,9(2)3)8-10-6-5-7-11(15)12(10)14/h5-7,9H,4,8,16H2,1-3H3
InChIKeyDAPQZWJEOIHRSD-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 112653223
4-[(2-chloro-3-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865539
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
2-(2-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-amine
CID 112653207
2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 112654272
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 112654949
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
CID 115983256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine (CID 112653213) is 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine is CCC(N)(Cc1cccc(F)c1Cl)C(C)C.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The InChIKey is DAPQZWJEOIHRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-13(16,9(2)3)8-10-6-5-7-11(15)12(10)14/h5-7,9H,4,8,16H2,1-3H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine has a molecular weight of 243.75 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine is sourced from PubChem (CID 112653213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).