4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine

C13H19ClFN — CID 102620448

IUPAC4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFN/c1-10(2)16-8-4-3-5-11-9-12(15)6-7-13(11)14/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyWSDBNOSCXJPMPH-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.80
Rot. Bonds6

About 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine

4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine (PubChem CID 102620448) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
PubChem CID102620448
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFN/c1-10(2)16-8-4-3-5-11-9-12(15)6-7-13(11)14/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyWSDBNOSCXJPMPH-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 82782140
6-(2-chloro-5-fluorophenyl)-2-methylhexan-3-amine
CID 102620442
4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine
CID 79596780
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
N-propan-2-yl-5-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103304826
4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 114454859
2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535
N-[2-(2,5-dichlorophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405304
2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
CID 102620538
N-propan-2-yl-6-(2,4,6-trifluorophenyl)hexan-1-amine
CID 65308506
6-(3,4-dimethylphenyl)-N-propan-2-ylhexan-1-amine
CID 65308314
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine (CID 102620448) is 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCc1cc(F)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is WSDBNOSCXJPMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-10(2)16-8-4-3-5-11-9-12(15)6-7-13(11)14/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102620448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).