3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H18Cl2FN — CID 55183128

IUPAC3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18Cl2FN/c1-10(2)17(7-3-6-14)9-11-4-5-12(16)8-13(11)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyTVZFYVODGDYFCA-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.32
Rot. Bonds6

About 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 55183128) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID55183128
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18Cl2FN/c1-10(2)17(7-3-6-14)9-11-4-5-12(16)8-13(11)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyTVZFYVODGDYFCA-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547
3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102859696
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine
CID 79708461
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 55183128) is 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is TVZFYVODGDYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-10(2)17(7-3-6-14)9-11-4-5-12(16)8-13(11)15/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 278.20 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 55183128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).