N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine

C22H21F3N4O — CID 134867693

IUPACN,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2c(C(F)(F)F)c1-c1nc2ccccc2n1C
InChIInChI=1S/C22H21F3N4O/c1-4-29(5-2)13-10-11-14-17(12-13)30-20(26)18(19(14)22(23,24)25)21-27-15-8-6-7-9-16(15)28(21)3/h6-12,26H,4-5H2,1-3H3/b26-20-
InChIKeyANSSJZYKAVFQAC-QOMWVZHYSA-N
MW414.43 g/mol
LogP5.33
Rot. Bonds4

About N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine

N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine (PubChem CID 134867693) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine.

Molecular Properties

Compound NameN,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine
PubChem CID134867693
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2c(C(F)(F)F)c1-c1nc2ccccc2n1C
InChIInChI=1S/C22H21F3N4O/c1-4-29(5-2)13-10-11-14-17(12-13)30-20(26)18(19(14)22(23,24)25)21-27-15-8-6-7-9-16(15)28(21)3/h6-12,26H,4-5H2,1-3H3/b26-20-
InChIKeyANSSJZYKAVFQAC-QOMWVZHYSA-N
XLogP5.33
TPSA58.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine?
The IUPAC name of N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine (CID 134867693) is N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine.
What is the SMILES notation for N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine?
The canonical SMILES for N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine is [H]/N=c1\oc2cc(N(CC)CC)ccc2c(C(F)(F)F)c1-c1nc2ccccc2n1C.
What is the InChIKey of N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine?
The InChIKey is ANSSJZYKAVFQAC-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-4-29(5-2)13-10-11-14-17(12-13)30-20(26)18(19(14)22(23,24)25)21-27-15-8-6-7-9-16(15)28(21)3/h6-12,26H,4-5H2,1-3H3/b26-20-.
What are the key properties of N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine?
N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine has a molecular weight of 414.43 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine is sourced from PubChem (CID 134867693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).