1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine

C16H17F3N2 — CID 43211937

IUPAC1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(F)c1)C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F3N2/c1-21(10-11-3-2-4-13(17)7-11)16(9-20)12-5-6-14(18)15(19)8-12/h2-8,16H,9-10,20H2,1H3
InChIKeyYRXCLKWEFOLTIL-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.24
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine

1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 43211937) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID43211937
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(F)c1)C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F3N2/c1-21(10-11-3-2-4-13(17)7-11)16(9-20)12-5-6-14(18)15(19)8-12/h2-8,16H,9-10,20H2,1H3
InChIKeyYRXCLKWEFOLTIL-UHFFFAOYSA-N
XLogP3.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(3-fluorophenyl)-N-methylethane-1,2-diamine
CID 61415282
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211967
1-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
1-(3,4-difluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527395
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
1-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43110178
N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
CID 63645213
1-(3-fluorophenyl)-N-(furan-3-ylmethyl)-N-methylethane-1,2-diamine
CID 61422331
1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271010
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420412
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482
2-(3,4-difluorophenyl)-3-(3-fluorophenyl)propan-1-amine
CID 83973740

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine (CID 43211937) is 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine is CN(Cc1cccc(F)c1)C(CN)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is YRXCLKWEFOLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-21(10-11-3-2-4-13(17)7-11)16(9-20)12-5-6-14(18)15(19)8-12/h2-8,16H,9-10,20H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 294.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 43211937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).