1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine

C13H18ClF2N — CID 105017296

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C(C)CC
InChIInChI=1S/C13H18ClF2N/c1-4-8(3)13(17-5-2)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,4-5H2,1-3H3
InChIKeySNFZGLBFXOORMJ-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine

1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine (PubChem CID 105017296) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine
PubChem CID105017296
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C(C)CC
InChIInChI=1S/C13H18ClF2N/c1-4-8(3)13(17-5-2)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,4-5H2,1-3H3
InChIKeySNFZGLBFXOORMJ-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854210
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 43561454
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 107994549
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylpentan-1-amine
CID 79724625
1-(3,4-dichlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 43492837
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(4-chloro-2,5-difluorophenyl)-3-cyclopropyl-N-ethylpropan-1-amine
CID 104994770

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine (CID 105017296) is 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine is CCNC(c1cc(F)c(Cl)cc1F)C(C)CC.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine?
The InChIKey is SNFZGLBFXOORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-4-8(3)13(17-5-2)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine?
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine has a molecular weight of 261.74 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 105017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).