4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine

C14H21ClFN3 — CID 66077222

IUPAC4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine
SMILESCC1CCN(CCNc2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3/c1-10-2-5-19(6-3-10)7-4-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,2-7,17H2,1H3
InChIKeyVYUFYLYUTAOKIR-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.21
Rot. Bonds4

About 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine (PubChem CID 66077222) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine
PubChem CID66077222
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine
SMILESCC1CCN(CCNc2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3/c1-10-2-5-19(6-3-10)7-4-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,2-7,17H2,1H3
InChIKeyVYUFYLYUTAOKIR-UHFFFAOYSA-N
XLogP3.21
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-(4-methylpiperidin-1-yl)ethyl]aniline
CID 54806883
2-methyl-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,4-diamine
CID 61240847
2-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 107303497
5-amino-2-[2-(4-methylpiperidin-1-yl)ethylamino]phenol
CID 142890139
4-chloro-N-[2-(4-methylazepan-1-yl)ethyl]aniline
CID 63627196
6-chloro-4-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-4,5-diamine
CID 63024118
2,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]aniline
CID 54807933
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66076891
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine (CID 66077222) is 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine is CC1CCN(CCNc2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine?
The InChIKey is VYUFYLYUTAOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-10-2-5-19(6-3-10)7-4-18-14-9-12(16)11(15)8-13(14)17/h8-10,18H,2-7,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine has a molecular weight of 285.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 66077222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).