2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile

C19H20F3N3 — CID 174400532

IUPAC2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile
SMILESCCC(Nc1cc(C(F)(F)F)ccc1C#N)c1cccc(N(C)C)c1
InChIInChI=1S/C19H20F3N3/c1-4-17(13-6-5-7-16(10-13)25(2)3)24-18-11-15(19(20,21)22)9-8-14(18)12-23/h5-11,17,24H,4H2,1-3H3
InChIKeyMTHXEPYMZSWQER-UHFFFAOYSA-N
MW347.38 g/mol
LogP5.21
Rot. Bonds5

About 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile

2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile (PubChem CID 174400532) has the molecular formula C19H20F3N3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile
PubChem CID174400532
Molecular FormulaC19H20F3N3
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile
SMILESCCC(Nc1cc(C(F)(F)F)ccc1C#N)c1cccc(N(C)C)c1
InChIInChI=1S/C19H20F3N3/c1-4-17(13-6-5-7-16(10-13)25(2)3)24-18-11-15(19(20,21)22)9-8-14(18)12-23/h5-11,17,24H,4H2,1-3H3
InChIKeyMTHXEPYMZSWQER-UHFFFAOYSA-N
XLogP5.21
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871222
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
CID 133286492
N,N-dimethyl-3-[1-(propylamino)butyl]aniline
CID 105080148
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
(3R)-3-[(4-cyanonaphthalen-1-yl)amino]-3-(3-methoxyphenyl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]propanamide
CID 44523849
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029
N,N-dimethyl-3-[3-methyl-1-(propylamino)pentyl]aniline
CID 105138285

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile (CID 174400532) is 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile is CCC(Nc1cc(C(F)(F)F)ccc1C#N)c1cccc(N(C)C)c1.
What is the InChIKey of 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is MTHXEPYMZSWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3/c1-4-17(13-6-5-7-16(10-13)25(2)3)24-18-11-15(19(20,21)22)9-8-14(18)12-23/h5-11,17,24H,4H2,1-3H3.
What are the key properties of 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile?
2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 347.38 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174400532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).