(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine

C13H21F2N3 — CID 130179797

IUPAC(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
SMILESCN/C(=C\C(N)C(C)(F)F)CC1C=CC(N)=CC1
InChIInChI=1S/C13H21F2N3/c1-13(14,15)12(17)8-11(18-2)7-9-3-5-10(16)6-4-9/h3,5-6,8-9,12,18H,4,7,16-17H2,1-2H3/b11-8-
InChIKeyBWWOQPKFIPLGDQ-FLIBITNWSA-N
MW257.33 g/mol
LogP1.88
Rot. Bonds5

About (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine

(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine (PubChem CID 130179797) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine.

Molecular Properties

Compound Name(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
PubChem CID130179797
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
SMILESCN/C(=C\C(N)C(C)(F)F)CC1C=CC(N)=CC1
InChIInChI=1S/C13H21F2N3/c1-13(14,15)12(17)8-11(18-2)7-9-3-5-10(16)6-4-9/h3,5-6,8-9,12,18H,4,7,16-17H2,1-2H3/b11-8-
InChIKeyBWWOQPKFIPLGDQ-FLIBITNWSA-N
XLogP1.88
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 67104903
6-Piperidin-4-yl-2-(trifluoromethyl)-1,2-dihydropyridine
CID 69099444
2-Piperidin-4-yl-6-(trifluoromethyl)-1,2-dihydropyridine
CID 69099446
5-ethyl-5-fluoro-N-methylcyclohexa-1,3-dien-1-amine
CID 70492008
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
N-[(5Z,6E)-3-[(Z)-6-amino-7,7-difluorohept-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085353
8-N-(3,3-difluorobutan-2-yl)-1,8a-dihydronaphthalene-1,8-diamine
CID 89637017
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
5-(difluoromethyl)-N-ethenyl-4-ethylcyclohexa-1,5-dien-1-amine
CID 130321083
3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
CID 134406911
6-(Pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135231
2-Methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135451

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine?
The IUPAC name of (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine (CID 130179797) is (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine.
What is the SMILES notation for (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine?
The canonical SMILES for (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine is CN/C(=C\C(N)C(C)(F)F)CC1C=CC(N)=CC1.
What is the InChIKey of (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine?
The InChIKey is BWWOQPKFIPLGDQ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-13(14,15)12(17)8-11(18-2)7-9-3-5-10(16)6-4-9/h3,5-6,8-9,12,18H,4,7,16-17H2,1-2H3/b11-8-.
What are the key properties of (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine?
(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine has a molecular weight of 257.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine is sourced from PubChem (CID 130179797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).