N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine

C14H21ClFN — CID 63478376

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-14(16)13(15)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyVICLVJQAOCQJHV-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.39
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine

N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine (PubChem CID 63478376) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
PubChem CID63478376
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-14(16)13(15)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyVICLVJQAOCQJHV-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
N-[(3-fluoro-4-methylphenyl)methyl]-5-methylhexan-2-amine
CID 63644837
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 81145628
N-[(3,4-difluorophenyl)methyl]-6-methylheptan-2-amine
CID 43081026
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine (CID 63478376) is N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine is CC(C)CCC(C)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine?
The InChIKey is VICLVJQAOCQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-14(16)13(15)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine has a molecular weight of 257.78 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine is sourced from PubChem (CID 63478376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).