N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine

C16H16ClF2N — CID 82782197

IUPACN-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H16ClF2N/c1-3-20-16(11-6-4-10(2)5-7-11)12-8-15(19)13(17)9-14(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyBDZVBFCDUJWDBO-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.63
Rot. Bonds4

About N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine

N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine (PubChem CID 82782197) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
PubChem CID82782197
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H16ClF2N/c1-3-20-16(11-6-4-10(2)5-7-11)12-8-15(19)13(17)9-14(12)18/h4-9,16,20H,3H2,1-2H3
InChIKeyBDZVBFCDUJWDBO-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.63
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-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 63418615
N-[(5-chloro-2-methylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 82884123
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(4-bromophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302716
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(4-bromophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62516024
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
N-[(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302641
N-[(2-chloro-6-fluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489376
N-[(5-chloro-2-methoxyphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489321

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine (CID 82782197) is N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)cc1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine?
The InChIKey is BDZVBFCDUJWDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N/c1-3-20-16(11-6-4-10(2)5-7-11)12-8-15(19)13(17)9-14(12)18/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine?
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine has a molecular weight of 295.76 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 82782197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).