5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline

C14H21F2N3 — CID 145440589

IUPAC5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCc1c(N)cc(C(F)F)cc1CN1CCN(C)CC1
InChIInChI=1S/C14H21F2N3/c1-10-12(7-11(14(15)16)8-13(10)17)9-19-5-3-18(2)4-6-19/h7-8,14H,3-6,9,17H2,1-2H3
InChIKeyIBTBUUYQKQQIFO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.26
Rot. Bonds3

About 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline

5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 145440589) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID145440589
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCc1c(N)cc(C(F)F)cc1CN1CCN(C)CC1
InChIInChI=1S/C14H21F2N3/c1-10-12(7-11(14(15)16)8-13(10)17)9-19-5-3-18(2)4-6-19/h7-8,14H,3-6,9,17H2,1-2H3
InChIKeyIBTBUUYQKQQIFO-UHFFFAOYSA-N
XLogP2.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437
1-methyl-4-[(2-methyl-4-propan-2-ylphenyl)methyl]piperazine
CID 153025858
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
ethane;3-fluoro-4-methyl-5-(morpholin-4-ylmethyl)aniline
CID 177223296
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914070

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline (CID 145440589) is 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline is Cc1c(N)cc(C(F)F)cc1CN1CCN(C)CC1.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is IBTBUUYQKQQIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-10-12(7-11(14(15)16)8-13(10)17)9-19-5-3-18(2)4-6-19/h7-8,14H,3-6,9,17H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 269.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 145440589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).