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

C15H22ClF2N — CID 107476596

IUPAC1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1Cl)C(CC)CC
InChIInChI=1S/C15H22ClF2N/c1-4-7-19-15(10(5-2)6-3)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,4-7H2,1-3H3
InChIKeyBOINBYVUSIBCNN-UHFFFAOYSA-N
MW289.80 g/mol
LogP5.10
Rot. Bonds7

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

1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine (PubChem CID 107476596) has the molecular formula C15H22ClF2N and a molecular weight of 289.80 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
PubChem CID107476596
Molecular FormulaC15H22ClF2N
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1Cl)C(CC)CC
InChIInChI=1S/C15H22ClF2N/c1-4-7-19-15(10(5-2)6-3)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,4-7H2,1-3H3
InChIKeyBOINBYVUSIBCNN-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.80
LogP ≤ 55.10
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-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 107476682
1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81044916
1-(2-chlorofuran-3-yl)-2-ethyl-N-propylbutan-1-amine
CID 106692647
1-(2,3-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 115862073
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 107476667
3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
CID 66438321
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
2-ethyl-1-(4-fluoro-2,6-dimethylphenyl)-N-propylbutan-1-amine
CID 106878938
1-(2-chloro-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 114013602
N-[(4-chlorophenyl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302959

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine (CID 107476596) is 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine is CCCNC(c1cc(F)c(F)cc1Cl)C(CC)CC.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine?
The InChIKey is BOINBYVUSIBCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2N/c1-4-7-19-15(10(5-2)6-3)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,4-7H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine?
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine has a molecular weight of 289.80 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine is sourced from PubChem (CID 107476596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).