N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine

C13H18ClF2N — CID 63389032

IUPACN-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cc(F)ccc1F
InChIInChI=1S/C13H18ClF2N/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyHFQVEFLLOUONDA-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.81
Rot. Bonds7

About N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine (PubChem CID 63389032) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
PubChem CID63389032
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC NameN-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cc(F)ccc1F
InChIInChI=1S/C13H18ClF2N/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyHFQVEFLLOUONDA-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.81
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

N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 55182598
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
2-ethyl-1,4-difluorobenzene;octane
CID 144692824
N-[(2-fluorophenyl)methyl]-N-heptyloctan-1-amine
CID 6425660
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
2-ethyl-1,4-difluorobenzene
CID 23202513
N-butyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine
CID 82335865

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine (CID 63389032) is N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1cc(F)ccc1F.
What is the InChIKey of N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine?
The InChIKey is HFQVEFLLOUONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine has a molecular weight of 261.74 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 63389032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).