1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

C17H26ClF2N — CID 107476446

IUPAC1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H26ClF2N/c1-6-21-16(7-11(2)10-17(3,4)5)12-8-14(19)15(20)9-13(12)18/h8-9,11,16,21H,6-7,10H2,1-5H3
InChIKeyDGQKAAWLLZCPDP-UHFFFAOYSA-N
MW317.85 g/mol
LogP5.73
Rot. Bonds6

About 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (PubChem CID 107476446) has the molecular formula C17H26ClF2N and a molecular weight of 317.85 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
PubChem CID107476446
Molecular FormulaC17H26ClF2N
Molecular Weight317.85 g/mol
Exact Mass317.17
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H26ClF2N/c1-6-21-16(7-11(2)10-17(3,4)5)12-8-14(19)15(20)9-13(12)18/h8-9,11,16,21H,6-7,10H2,1-5H3
InChIKeyDGQKAAWLLZCPDP-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.85
LogP ≤ 55.73
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-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
CID 107477589
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 79726732
N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 115852817
1-(2,4-dichlorophenyl)-3,5,5-trimethyl-N-propylhexan-1-amine
CID 63501748
1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 115861992
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102763898
1-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102828609
1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
CID 103852510
N-ethyl-3,5,5-trimethyl-1-phenylhexan-1-amine
CID 43489064
1-(2-chloro-5-fluorophenyl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105397468
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288
1-(2,5-dichlorophenyl)-N-ethyl-3,4,4-trimethylpentan-1-amine
CID 55261862

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (CID 107476446) is 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine is CCNC(CC(C)CC(C)(C)C)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The InChIKey is DGQKAAWLLZCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF2N/c1-6-21-16(7-11(2)10-17(3,4)5)12-8-14(19)15(20)9-13(12)18/h8-9,11,16,21H,6-7,10H2,1-5H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine has a molecular weight of 317.85 g/mol, XLogP of 5.73, 6 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)-N-ethyl-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 107476446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).