(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane

C12H19ClFN3 — CID 145240880

IUPAC(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane
SMILESCC.Cc1cc(Cl)ccc1N(N)/C=C(\N)CF
InChIInChI=1S/C10H13ClFN3.C2H6/c1-7-4-8(11)2-3-10(7)15(14)6-9(13)5-12;1-2/h2-4,6H,5,13-14H2,1H3;1-2H3/b9-6-;
InChIKeyWRYNGZBODQJXAK-BORNJIKYSA-N
MW259.76 g/mol
LogP3.12
Rot. Bonds3

About (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane

(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane (PubChem CID 145240880) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane.

Molecular Properties

Compound Name(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane
PubChem CID145240880
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC Name(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane
SMILESCC.Cc1cc(Cl)ccc1N(N)/C=C(\N)CF
InChIInChI=1S/C10H13ClFN3.C2H6/c1-7-4-8(11)2-3-10(7)15(14)6-9(13)5-12;1-2/h2-4,6H,5,13-14H2,1H3;1-2H3/b9-6-;
InChIKeyWRYNGZBODQJXAK-BORNJIKYSA-N
XLogP3.12
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane
CID 144897744
4-chloro-N,N,2-trimethylaniline;ethane
CID 143418789
4-chloro-N,N-diethyl-2-methylaniline
CID 57028815
(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide
CID 163255747
4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
CID 98591830
(4-chloro-2-methylphenyl)-prop-2-enylcarbamic acid
CID 69481778
N-(4-chloro-2-methylphenyl)-N-ethylcarbamate
CID 57352737
2-amino-N-(4-chloro-2-methylphenyl)-N-methylethanesulfonamide
CID 28793905
2-(4-chloro-N-ethyl-2-methylanilino)acetic acid
CID 83560488
(1S)-1-(4-chloro-2-methylphenyl)-2-fluoroethanamine
CID 124706908
4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 63519613
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane?
The IUPAC name of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane (CID 145240880) is (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane.
What is the SMILES notation for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane?
The canonical SMILES for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane is CC.Cc1cc(Cl)ccc1N(N)/C=C(\N)CF.
What is the InChIKey of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane?
The InChIKey is WRYNGZBODQJXAK-BORNJIKYSA-N. The full InChI is InChI=1S/C10H13ClFN3.C2H6/c1-7-4-8(11)2-3-10(7)15(14)6-9(13)5-12;1-2/h2-4,6H,5,13-14H2,1H3;1-2H3/b9-6-;.
What are the key properties of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane?
(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane has a molecular weight of 259.76 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane is sourced from PubChem (CID 145240880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).