N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine

C17H18ClF2N — CID 107476928

IUPACN-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H18ClF2N/c1-3-8-21-11(2)12-6-4-5-7-13(12)14-9-16(19)17(20)10-15(14)18/h4-7,9-11,21H,3,8H2,1-2H3
InChIKeyYKGVTDZOILLBBF-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.35
Rot. Bonds5

About N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine

N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine (PubChem CID 107476928) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine
PubChem CID107476928
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H18ClF2N/c1-3-8-21-11(2)12-6-4-5-7-13(12)14-9-16(19)17(20)10-15(14)18/h4-7,9-11,21H,3,8H2,1-2H3
InChIKeyYKGVTDZOILLBBF-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.35
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

N-[1-[2-(2-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 55078796
N-[1-[2-(3-chloro-4-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 115504412
N-[1-[2-(2-fluoro-5-methylphenyl)phenyl]ethyl]propan-1-amine
CID 63423907
N-[1-[2-(3-fluoro-2-methylphenyl)phenyl]ethyl]propan-1-amine
CID 115502854
N-ethyl-1-[2-(2,4,5-trifluorophenyl)phenyl]ethanamine
CID 115503189
N-[1-[2-chloro-4-(2,3-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772141
N-[1-[2-(4-propan-2-ylphenyl)phenyl]ethyl]propan-1-amine
CID 63424587
N-[1-(2-pyridin-2-ylphenyl)ethyl]propan-1-amine
CID 63679644
3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
CID 66423884
N-[1-[4-(3-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]propan-1-amine
CID 106646413
N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125
N-[1-[2-(3-propylphenyl)phenyl]ethyl]propan-1-amine
CID 116545311

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine (CID 107476928) is N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccccc1-c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine?
The InChIKey is YKGVTDZOILLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-3-8-21-11(2)12-6-4-5-7-13(12)14-9-16(19)17(20)10-15(14)18/h4-7,9-11,21H,3,8H2,1-2H3.
What are the key properties of N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine?
N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine has a molecular weight of 309.79 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107476928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).