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

C13H18ClF2N — CID 115854210

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C(C)(C)C
InChIInChI=1S/C13H18ClF2N/c1-5-17-12(13(2,3)4)8-6-11(16)9(14)7-10(8)15/h6-7,12,17H,5H2,1-4H3
InChIKeyYKMFTMLKPSOMKF-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.31
Rot. Bonds3

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

1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine (PubChem CID 115854210) 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-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
PubChem CID115854210
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C(C)(C)C
InChIInChI=1S/C13H18ClF2N/c1-5-17-12(13(2,3)4)8-6-11(16)9(14)7-10(8)15/h6-7,12,17H,5H2,1-4H3
InChIKeyYKMFTMLKPSOMKF-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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-(2,4-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 43491007
N-ethyl-2,2-dimethyl-1-(2,4,5-trifluorophenyl)butan-1-amine
CID 103302805
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017296
1-(4-chloro-2,5-difluorophenyl)-3-cyclopropyl-N-ethylpropan-1-amine
CID 104994770
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023875
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 81045137
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine (CID 115854210) is 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine is CCNC(c1cc(F)c(Cl)cc1F)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine?
The InChIKey is YKMFTMLKPSOMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-5-17-12(13(2,3)4)8-6-11(16)9(14)7-10(8)15/h6-7,12,17H,5H2,1-4H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine?
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine has a molecular weight of 261.74 g/mol, XLogP of 4.31, 3 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-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 115854210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).