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

C12H16Cl2FN — CID 103041364

IUPAC5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
SMILESCC(CCCCl)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FN/c1-9(3-2-6-13)16-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyRDXGGEGNTRCQHO-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.98
Rot. Bonds6

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

5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine (PubChem CID 103041364) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
PubChem CID103041364
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
SMILESCC(CCCCl)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FN/c1-9(3-2-6-13)16-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyRDXGGEGNTRCQHO-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 81145628
N-[(3,4-difluorophenyl)methyl]-6-methylheptan-2-amine
CID 43081026
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
(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
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine?
The IUPAC name of 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine (CID 103041364) is 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine.
What is the SMILES notation for 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine?
The canonical SMILES for 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine is CC(CCCCl)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine?
The InChIKey is RDXGGEGNTRCQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-9(3-2-6-13)16-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,2-3,6,8H2,1H3.
What are the key properties of 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine?
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine has a molecular weight of 264.17 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 103041364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).