3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine

C20H25F2N3 — CID 137247826

IUPAC3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine
SMILESC=C(C)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)cc2)C(N)C=CN1
InChIInChI=1S/C20H25F2N3/c1-14(2)19-17(18(23)9-11-25-19)13-24-12-16-6-4-15(5-7-16)8-10-20(3,21)22/h4-7,9,11,13,18,25H,1,8,10,12,23H2,2-3H3/b24-13+
InChIKeyJKIZJQZPOUKSIP-ZMOGYAJESA-N
MW345.44 g/mol
LogP4.12
Rot. Bonds7

About 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine

3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine (PubChem CID 137247826) has the molecular formula C20H25F2N3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine
PubChem CID137247826
Molecular FormulaC20H25F2N3
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Name3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine
SMILESC=C(C)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)cc2)C(N)C=CN1
InChIInChI=1S/C20H25F2N3/c1-14(2)19-17(18(23)9-11-25-19)13-24-12-16-6-4-15(5-7-16)8-10-20(3,21)22/h4-7,9,11,13,18,25H,1,8,10,12,23H2,2-3H3/b24-13+
InChIKeyJKIZJQZPOUKSIP-ZMOGYAJESA-N
XLogP4.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]-1,4-dihydropyrimidine
CID 21628216
N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine
CID 59850566
N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine
CID 67315627
7-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-7,8-diamine
CID 68183240
(E)-3-[1-(4-ethylphenyl)ethenylimino]-2-fluoroprop-1-en-1-amine
CID 68215356
(Z)-3-[1-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenyl]ethenylimino]-2-methylprop-1-en-1-amine
CID 68361624
(Z)-2-[1-[4-[(E)-2-[4-(4-butyl-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorophenyl]ethenyliminomethyl]but-1-en-1-amine
CID 68361692
4-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-1H-pyrido[3,4-b]pyrazine
CID 68855582
1-Hexylimino-3-[4-(trifluoromethyl)phenyl]propan-2-amine;dihydrochloride
CID 69634270
N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
CID 70606759
N-cyclohexyl-1-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-4-amine
CID 87995716
1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
CID 88998043

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine?
The IUPAC name of 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine (CID 137247826) is 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine.
What is the SMILES notation for 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine?
The canonical SMILES for 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine is C=C(C)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)cc2)C(N)C=CN1.
What is the InChIKey of 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine?
The InChIKey is JKIZJQZPOUKSIP-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H25F2N3/c1-14(2)19-17(18(23)9-11-25-19)13-24-12-16-6-4-15(5-7-16)8-10-20(3,21)22/h4-7,9,11,13,18,25H,1,8,10,12,23H2,2-3H3/b24-13+.
What are the key properties of 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine?
3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine has a molecular weight of 345.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine is sourced from PubChem (CID 137247826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).