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

C14H21ClFN — CID 114841421

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-13(15)8-14(12)16/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyLZMQOHABWPDGLN-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.39
Rot. Bonds6

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

N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine (PubChem CID 114841421) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
PubChem CID114841421
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-13(15)8-14(12)16/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyLZMQOHABWPDGLN-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

3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 114750815
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylhexan-2-amine
CID 113237519
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine (CID 114841421) is N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine is CC(C)CCC(C)NCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine?
The InChIKey is LZMQOHABWPDGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(2)4-5-11(3)17-9-12-6-7-13(15)8-14(12)16/h6-8,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine?
N-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine is sourced from PubChem (CID 114841421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).