1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine

C17H18ClF2N — CID 107476919

IUPAC1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1cccc(-c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-3-17(21-4-2)12-7-5-6-11(8-12)13-9-15(19)16(20)10-14(13)18/h5-10,17,21H,3-4H2,1-2H3
InChIKeyHOOUTZDNSOMUTF-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.35
Rot. Bonds5

About 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine

1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine (PubChem CID 107476919) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine
PubChem CID107476919
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1cccc(-c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-3-17(21-4-2)12-7-5-6-11(8-12)13-9-15(19)16(20)10-14(13)18/h5-10,17,21H,3-4H2,1-2H3
InChIKeyHOOUTZDNSOMUTF-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine (CID 107476919) is 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine is CCNC(CC)c1cccc(-c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine?
The InChIKey is HOOUTZDNSOMUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-3-17(21-4-2)12-7-5-6-11(8-12)13-9-15(19)16(20)10-14(13)18/h5-10,17,21H,3-4H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine?
1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-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 1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 107476919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).