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

C13H19ClFN — CID 114842256

IUPACN-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h6-8,12,16H,3-5,9H2,1-2H3
InChIKeyZZEPUVOTFAGKHY-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.15
Rot. Bonds6

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

N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine (PubChem CID 114842256) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
PubChem CID114842256
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h6-8,12,16H,3-5,9H2,1-2H3
InChIKeyZZEPUVOTFAGKHY-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
N-[(5-chloro-2-methoxyphenyl)methyl]hexan-3-amine
CID 62117809
3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
N-[(4-chlorophenyl)methyl]hexan-3-amine
CID 62118720
1-(4-chloro-2-fluorophenyl)-N-methylheptan-4-amine
CID 114860033
N-[(4-chloro-3-fluorophenyl)methyl]hexan-3-amine
CID 62118933
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
6-(4-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 114860039
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine (CID 114842256) is N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine is CCCC(CC)NCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine?
The InChIKey is ZZEPUVOTFAGKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h6-8,12,16H,3-5,9H2,1-2H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine?
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine has a molecular weight of 243.75 g/mol, XLogP of 4.15, 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]hexan-3-amine is sourced from PubChem (CID 114842256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).