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

C13H18Cl2FN — CID 102859696

IUPAC3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18Cl2FN/c1-10(2)17(8-4-7-14)9-11-5-3-6-12(15)13(11)16/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyWWSHOYXWPUZGTB-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.32
Rot. Bonds6

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

3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 102859696) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID102859696
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18Cl2FN/c1-10(2)17(8-4-7-14)9-11-5-3-6-12(15)13(11)16/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyWWSHOYXWPUZGTB-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-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
1-chloro-3-(4-chlorobutyl)-2-fluorobenzene
CID 102862230
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107310022
2-[(3-chloro-2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 102848138
2-chloro-6-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenol
CID 115903812
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902
1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
CID 102858323
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 104930267
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 102859934

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 102859696) is 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)Cc1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is WWSHOYXWPUZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-10(2)17(8-4-7-14)9-11-5-3-6-12(15)13(11)16/h3,5-6,10H,4,7-9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(3-chloro-2-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-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 102859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).