ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine

C20H22F4N2O — CID 168905635

IUPACethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
SMILESCC.CC#CN(C)c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2F)c1C
InChIInChI=1S/C18H16F4N2O.C2H6/c1-4-7-24(3)17-9-12(23)8-15(11(17)2)14-6-5-13(10-16(14)19)25-18(20,21)22;1-2/h5-6,8-10H,23H2,1-3H3;1-2H3
InChIKeyOGLQBKRUENQWOW-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.73
Rot. Bonds3

About ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine

ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine (PubChem CID 168905635) has the molecular formula C20H22F4N2O and a molecular weight of 382.40 g/mol. Its IUPAC name is ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine.

Molecular Properties

Compound Nameethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
PubChem CID168905635
Molecular FormulaC20H22F4N2O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Nameethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
SMILESCC.CC#CN(C)c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2F)c1C
InChIInChI=1S/C18H16F4N2O.C2H6/c1-4-7-24(3)17-9-12(23)8-15(11(17)2)14-6-5-13(10-16(14)19)25-18(20,21)22;1-2/h5-6,8-10H,23H2,1-3H3;1-2H3
InChIKeyOGLQBKRUENQWOW-UHFFFAOYSA-N
XLogP5.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]-N,N-dimethylaniline
CID 2825080
4-[[4-(difluoromethoxy)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 2825081
N-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 15622770
9-(3-fluoro-4-methoxyphenyl)-6-imino-N,N,10-trimethylacridin-3-amine
CID 23816637
5-fluoro-2-(4-methoxyphenyl)-N-methylaniline
CID 53661279
3-fluoro-4-(4-methoxyphenyl)-N-methylaniline
CID 53841592
9-(3-fluoro-4-methoxyphenyl)-N,N,10-trimethyl-6-methylideneacridin-3-amine
CID 57859266
2-Piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007819
4-Piperidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58007973
2-methyl-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008124
4-(Azepan-1-yl)-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58008255
4-Pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58008274

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine?
The IUPAC name of ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine (CID 168905635) is ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine.
What is the SMILES notation for ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine?
The canonical SMILES for ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine is CC.CC#CN(C)c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2F)c1C.
What is the InChIKey of ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine?
The InChIKey is OGLQBKRUENQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O.C2H6/c1-4-7-24(3)17-9-12(23)8-15(11(17)2)14-6-5-13(10-16(14)19)25-18(20,21)22;1-2/h5-6,8-10H,23H2,1-3H3;1-2H3.
What are the key properties of ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine?
ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine has a molecular weight of 382.40 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine is sourced from PubChem (CID 168905635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).