4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine

C14H14ClFN2 — CID 103038289

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
SMILESCN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1
InChIInChI=1S/C14H14ClFN2/c1-18(12-5-3-11(17)4-6-12)9-10-2-7-14(16)13(15)8-10/h2-8H,9,17H2,1H3
InChIKeyXKDSZTCUDQULFA-UHFFFAOYSA-N
MW264.73 g/mol
LogP3.70
Rot. Bonds3

About 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine

4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine (PubChem CID 103038289) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
PubChem CID103038289
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
SMILESCN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1
InChIInChI=1S/C14H14ClFN2/c1-18(12-5-3-11(17)4-6-12)9-10-2-7-14(16)13(15)8-10/h2-8H,9,17H2,1H3
InChIKeyXKDSZTCUDQULFA-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
4-N-[(4-chlorophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123911
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 107882083
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220
N-[(4-aminophenyl)methyl]-3-chloro-N-methylaniline
CID 39349545
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
3-chloro-4-[(4-ethyl-N-methylanilino)methyl]aniline
CID 62002562
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine (CID 103038289) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine is CN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine?
The InChIKey is XKDSZTCUDQULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-18(12-5-3-11(17)4-6-12)9-10-2-7-14(16)13(15)8-10/h2-8H,9,17H2,1H3.
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine?
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine has a molecular weight of 264.73 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 103038289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).