2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene

C25H17F2NS — CID 163272964

IUPAC2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESFc1cc(N=C=S)cc(F)c1-c1ccc(C#Cc2ccc(CC3CC3)cc2)cc1
InChIInChI=1S/C25H17F2NS/c26-23-14-22(28-16-29)15-24(27)25(23)21-11-9-18(10-12-21)2-1-17-3-5-19(6-4-17)13-20-7-8-20/h3-6,9-12,14-15,20H,7-8,13H2
InChIKeyAVKFZWOOSYYPQA-UHFFFAOYSA-N
MW401.48 g/mol
LogP6.72
Rot. Bonds4

About 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene

2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene (PubChem CID 163272964) has the molecular formula C25H17F2NS and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene.

Molecular Properties

Compound Name2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
PubChem CID163272964
Molecular FormulaC25H17F2NS
Molecular Weight401.48 g/mol
Exact Mass401.10
IUPAC Name2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESFc1cc(N=C=S)cc(F)c1-c1ccc(C#Cc2ccc(CC3CC3)cc2)cc1
InChIInChI=1S/C25H17F2NS/c26-23-14-22(28-16-29)15-24(27)25(23)21-11-9-18(10-12-21)2-1-17-3-5-19(6-4-17)13-20-7-8-20/h3-6,9-12,14-15,20H,7-8,13H2
InChIKeyAVKFZWOOSYYPQA-UHFFFAOYSA-N
XLogP6.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176768016
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
CID 163272912
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272857
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
2-fluoro-4-[2-[4-[(4-prop-1-en-2-ylcyclohexyl)methyl]phenyl]ethynyl]phenol
CID 20724154
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The IUPAC name of 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene (CID 163272964) is 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene.
What is the SMILES notation for 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The canonical SMILES for 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene is Fc1cc(N=C=S)cc(F)c1-c1ccc(C#Cc2ccc(CC3CC3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
The InChIKey is AVKFZWOOSYYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NS/c26-23-14-22(28-16-29)15-24(27)25(23)21-11-9-18(10-12-21)2-1-17-3-5-19(6-4-17)13-20-7-8-20/h3-6,9-12,14-15,20H,7-8,13H2.
What are the key properties of 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene?
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene has a molecular weight of 401.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene is sourced from PubChem (CID 163272964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).