2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline

C15H15Cl2FN2 — CID 171706536

IUPAC2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline
SMILESCN(Cc1ccc(Cl)c(Cl)c1)Cc1c(N)cccc1F
InChIInChI=1S/C15H15Cl2FN2/c1-20(8-10-5-6-12(16)13(17)7-10)9-11-14(18)3-2-4-15(11)19/h2-7H,8-9,19H2,1H3
InChIKeyICKQJNMSPPHGKV-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.35
Rot. Bonds4

About 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline

2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline (PubChem CID 171706536) has the molecular formula C15H15Cl2FN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline
PubChem CID171706536
Molecular FormulaC15H15Cl2FN2
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline
SMILESCN(Cc1ccc(Cl)c(Cl)c1)Cc1c(N)cccc1F
InChIInChI=1S/C15H15Cl2FN2/c1-20(8-10-5-6-12(16)13(17)7-10)9-11-14(18)3-2-4-15(11)19/h2-7H,8-9,19H2,1H3
InChIKeyICKQJNMSPPHGKV-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
3-chloro-2-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63747627
N'-[(3,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373737
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
CID 63745066
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
CID 63331058
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
CID 107347290
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
2-chloro-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43564662
2-chloro-5-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526580
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
2-fluoro-4-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63188598
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline (CID 171706536) is 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline is CN(Cc1ccc(Cl)c(Cl)c1)Cc1c(N)cccc1F.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The InChIKey is ICKQJNMSPPHGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN2/c1-20(8-10-5-6-12(16)13(17)7-10)9-11-14(18)3-2-4-15(11)19/h2-7H,8-9,19H2,1H3.
What are the key properties of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline has a molecular weight of 313.20 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline is sourced from PubChem (CID 171706536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).